ergo
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Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K. More...
#include "integrals_2el_K_prep_groups.h"
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int | prep_info_for_K (int maxCount, distr_org_struct &org, int distrCountCurrBox, const ergo_real *multipoleNormVectorList, const int *multipoleDegreeList, const ergo_real *limitingFactorList, const int *basisFuncGroupList1, const int *basisFuncGroupList2) |
Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
int prep_info_for_K | ( | int | maxCount, |
distr_org_struct & | org, | ||
int | distrCountCurrBox, | ||
const ergo_real * | multipoleNormVectorList, | ||
const int * | multipoleDegreeList, | ||
const ergo_real * | limitingFactorList, | ||
const int * | basisFuncGroupList1, | ||
const int * | basisFuncGroupList2 | ||
) |
References distr_org_struct::basisFuncGroupInfoListForK, do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and MAX_MULTIPOLE_DEGREE_BASIC.
Referenced by compute_K_by_boxes().